Molecule

ID:87523

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂OS
Molecular Mass
218.2749
Exact Mass
218.05138395
Charge
0
InChI
InChI=1S/C11H10N2OS/c1-14-9-4-2-8(3-5-9)10-6-7-12-11(15)13-10/h2-7H,1H3,(H,12,13,15)
InChIKey
KSXDNCUHISGCTF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccnc(n1)S
Isomeric Smiles
n1ccc(nc1S)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.469108
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.69707
LogD (pH = 7.4)
2.6935833
Log P
2.697133
Molar Refractivity
61.9055
Polarizability
25.09757
Polar Surface Area
35.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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